(3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide

C27H28N2O8 — CID 137475907

IUPAC(3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCC5)O[C@@H]([C@@H]34)[C@@H]12
InChIInChI=1S/C27H28N2O8/c1-29(2)20-19-23-16-12(9-14(37-23)10-5-3-6-10)11-7-4-8-13(30)15(11)21(31)17(16)24(33)27(19,36)25(34)18(22(20)32)26(28)35/h4,7-10,12,16,19-20,23,30-31,34,36H,3,5-6H2,1-2H3,(H2,28,35)/t12-,16+,19+,20+,23-,27-/m0/s1
InChIKeyDSZYFZAVQMFFTC-LRKXYGQQSA-N
MW508.53 g/mol
LogP1.20
Rot. Bonds3

About (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide

(3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide (PubChem CID 137475907) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
PubChem CID137475907
Molecular FormulaC27H28N2O8
Molecular Weight508.53 g/mol
Exact Mass508.18
IUPAC Name(3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCC5)O[C@@H]([C@@H]34)[C@@H]12
InChIInChI=1S/C27H28N2O8/c1-29(2)20-19-23-16-12(9-14(37-23)10-5-3-6-10)11-7-4-8-13(30)15(11)21(31)17(16)24(33)27(19,36)25(34)18(22(20)32)26(28)35/h4,7-10,12,16,19-20,23,30-31,34,36H,3,5-6H2,1-2H3,(H2,28,35)/t12-,16+,19+,20+,23-,27-/m0/s1
InChIKeyDSZYFZAVQMFFTC-LRKXYGQQSA-N
XLogP1.20
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide with MolForge

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Related Compounds

(3S,7R,8S,9R,13S,21S)-11-cyclohexyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
CID 137476073
(3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
CID 134184781
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
(4S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146028192
methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate
CID 59331795
5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504968
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopentanecarboxylate
CID 59978840
[(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate
CID 137475735
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate
CID 59978843

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?
The IUPAC name of (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide (CID 137475907) is (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide.
What is the SMILES notation for (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?
The canonical SMILES for (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4C=C(C5CCC5)O[C@@H]([C@@H]34)[C@@H]12.
What is the InChIKey of (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?
The InChIKey is DSZYFZAVQMFFTC-LRKXYGQQSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-29(2)20-19-23-16-12(9-14(37-23)10-5-3-6-10)11-7-4-8-13(30)15(11)21(31)17(16)24(33)27(19,36)25(34)18(22(20)32)26(28)35/h4,7-10,12,16,19-20,23,30-31,34,36H,3,5-6H2,1-2H3,(H2,28,35)/t12-,16+,19+,20+,23-,27-/m0/s1.
What are the key properties of (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide?
(3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 1.20, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8R,9S,13S,21R)-11-cyclobutyl-7-(dimethylamino)-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide is sourced from PubChem (CID 137475907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).